MMsINC Database Search


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MMsINC code: MMs02612629

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

[nH]1nc(c(c1)-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C14H11N3/c1-2-4-12(5-3-1)14-13(10-16-17-14)11-6-8-15-9-7-11/h1-10H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3119 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -3.38434	SlogP: 3.1387	Reactive groups: 0

Topological Properties
Globularity: 0.113837	Sterimol/B1: 2.62552	Sterimol/B2: 3.2754	Sterimol/B3: 3.75358
Sterimol/B4: 6.89535	Sterimol/L: 11.7256

Surface and Volume Properties
Accessible surface: 424.568	Positive charged surface: 268.551	Negative charged surface: 156.016	Volume: 221.125
Hydrophobic surface: 324.509	Hydrophilic surface: 100.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.